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IFLAB-ZINC02456024

 MMsINC code: MMs01989417
Type: Tautomer
Formula: C13H17N3+2
SMILES:   [NH2+]1CCc2[nH+]c[nH]c2C1c1ccc(cc1)C
InChI:   InChI=1/C13H15N3/c1-9-2-4-10(5-3-9)12-13-11(6-7-14-12)15-8-16-13/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)/p+2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.3 g/mol  logS: -2.41235  SlogP: 0.44159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125079  Sterimol/B1: 3.0895  Sterimol/B2: 4.25764  Sterimol/B3: 4.5675
  Sterimol/B4: 4.92985  Sterimol/L: 12.9894 
 
 Surface and Volume Properties
  Accessible surface: 445.945  Positive charged surface: 361.165  Negative charged surface: 84.7794  Volume: 225.5
  Hydrophobic surface: 328.062  Hydrophilic surface: 117.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01989416
IFLAB-ZINC02456024